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ENAMINE-ZINC02624395

 MMsINC code: MMs01257632
Type: Neutral
Formula: C21H18Cl2N4O3
SMILES:   Clc1c(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)c(Cl)ccc1C
InChI:   InChI=1/C21H18Cl2N4O3/c1-11-6-7-14(22)19(18(11)23)26-17(28)10-27-20(29)16(25-21(27)30)8-12-9-24-15-5-3-2-4-13(12)15/h2-7,9,16,24H,8,10H2,1H3,(H,25,30)(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.306 g/mol  logS: -5.77924  SlogP: 3.88469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765279  Sterimol/B1: 2.39091  Sterimol/B2: 4.32777  Sterimol/B3: 5.25055
  Sterimol/B4: 6.83197  Sterimol/L: 18.9623 
 
 Surface and Volume Properties
  Accessible surface: 679.704  Positive charged surface: 345.484  Negative charged surface: 329.408  Volume: 383.125
  Hydrophobic surface: 508.013  Hydrophilic surface: 171.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.